2-[ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]-2-(4-methoxy-3,5-dimethylphenyl)acetic acid

• ChemBase编号: 748168
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: n1c(onc1COC)CN(C(c1cc(c(c(c1)C)OC)C)C(=O)O)CC
• Canonical SMILES: COCc1noc(n1)CN(C(c1cc(C)c(c(c1)C)OC)C(=O)O)CC
• InChI: InChI=1S/C18H25N3O5/c1-6-21(9-15-19-14(10-24-4)20-26-15)16(18(22)23)13-7-11(2)17(25-5)12(3)8-13/h7-8,16H,6,9-10H2,1-5H3,(H,22,23)
• InChIKey: KEYHVZGCSCOUHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]-2-(4-methoxy-3,5-dimethylphenyl)acetic acid
• IUPAC传统名: [ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})amino](4-methoxy-3,5-dimethylphenyl)acetic acid
• 别名: (ethyl{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)(4-methoxy-3,5-dimethylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.0771384
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9710483
• LogD (pH = 7.4): -0.39449912
• Log P: 1.1660867
• 摩尔折射率: 97.3583 cm^3
• 极化性: 36.759827 Å^3
• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.9
• LOG S: -5.54
• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 9